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Isoamyl Nitrate
CAS: 543-87-3 | C5H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
543-87-3
Molecular Formula:
C5H11NO3
Molecular Weight:
133.147 g/mol
Names and Synonyms:
Isoamyl Nitrate
3-Methylbutyl nitrate
Isoamyl nitrate
Iso-Amylnitrate
1-Butanol, 3-methyl-, nitrate
Isopentyl nitrate
Isopentyl alcohol, nitrate
1-Butanol, 3-methyl-, 1-nitrate
Identifiers:
SMILES:
CC(C)CCO[N+](=O)[O-]
InChI:
InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.147 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.073893212 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.2408 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database |
| cas-boiling-point | 148 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)OCCC(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H11NO3/c1-5(2)3-4-9-6(7)8/h5H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NTHGIYFSMNNHSC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <0 °C None | Legacy Database |
| cas-name | Isoamyl nitrate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.40139999999999 | RDKit |
